PubChemLite - Isochlortetracycline (C22H23ClN2O8)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C2=C(C=CC(=C2C(=O)O1)O)Cl)[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3)O)O)C(=O)N)N(C)C

InChI

InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,29,32H,6-7H2,1-3H3,(H2,24,30)/t8-,9-,16-,21-,22-/m0/s1

InChIKey

ZDCFZNSICAQKSV-AXVXPIMKSA-N

Compound name

(4S,4aS,6S,8aR)-6-[(1S)-7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-4a,5,6,7-tetrahydro-4H-naphthalene-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.12158	202.5
[M+Na]+	501.10352	211.2
[M-H]-	477.10702	209.1
[M+NH4]+	496.14812	216.0
[M+K]+	517.07746	209.3
[M+H-H2O]+	461.11156	199.5
[M+HCOO]-	523.11250	209.7
[M+CH3COO]-	537.12815	242.5
[M+Na-2H]-	499.08897	201.2
[M]+	478.11375	205.8
[M]-	478.11485	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.12158

202.5

[M+Na]+

501.10352

211.2

[M-H]-

477.10702

209.1

[M+NH4]+

496.14812

216.0

[M+K]+

517.07746

209.3

[M+H-H2O]+

461.11156

199.5

[M+HCOO]-

523.11250

209.7

[M+CH3COO]-

537.12815

242.5

[M+Na-2H]-

499.08897

201.2

[M]+

478.11375

205.8

[M]-

478.11485

205.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Isochlortetracycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe